ChemSpider 2D Image | (2E)-4-[(2S,17S)-12-Acetoxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0~2,15~.0~2,19~.0~4,13~.0~6,11~]docosa-4(13),5,9,11,15-pent aen-19-yl]-2-methyl-2-butenoic acid | C40H46O9

(2E)-4-[(2S,17S)-12-Acetoxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pent aen-19-yl]-2-methyl-2-butenoic acid

  • Molecular FormulaC40H46O9
  • Average mass670.788 Da
  • Monoisotopic mass670.314209 Da
  • ChemSpider ID5257113

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-4-[(2S,17S)-12-Acetoxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pent aen-19-yl]-2-methyl-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[(2S,17S)-12-Acetoxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pent aen-19-yl]-2-methyl-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(5S,14aS)-8-(acetyloxy)-3a,4,5,7-tetrahydro-3,3,11-trimethyl-13-(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen -1-yl]-2-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-4-[(2S,17S)-12-acétoxy-8,21,21-triméthyl-5-(3-méthyl-2-butén-1-yl)-8-(4-méthyl-3-pentén-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,1 5-pentaén-19-yl]-2-méthyl-2-buténoïque [French] [ACD/IUPAC Name]
ACETYL ISOGAMBOGIC ACID

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDCCGMLS-0066892.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 816.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.5±3.0 kJ/mol
Flash Point: 249.3±27.8 °C
Index of Refraction: 1.612
Molar Refractivity: 181.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.88
ACD/LogD (pH 5.5): 7.04
ACD/BCF (pH 5.5): 82661.46
ACD/KOC (pH 5.5): 65789.16
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 1310.43
ACD/KOC (pH 7.4): 1042.95
Polar Surface Area: 125 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 522.5±5.0 cm3

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